N-[[3-fluoro-5-[2-[5-(4-methyl-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]methyl]methanesulfonamide

C27H22FN7O2S — CID 137055087

IUPACN-[[3-fluoro-5-[2-[5-(4-methyl-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]methyl]methanesulfonamide
SMILESCc1ccncc1-c1cc2c(-c3nc4c(-c5cc(F)cc(CNS(C)(=O)=O)c5)cccc4[nH]3)n[nH]c2cn1
InChIInChI=1S/C27H22FN7O2S/c1-15-6-7-29-13-21(15)23-11-20-24(14-30-23)34-35-26(20)27-32-22-5-3-4-19(25(22)33-27)17-8-16(9-18(28)10-17)12-31-38(2,36)37/h3-11,13-14,31H,12H2,1-2H3,(H,32,33)(H,34,35)
InChIKeyMJJXVKBJKGVSKP-UHFFFAOYSA-N
MW527.59 g/mol
LogP4.73
Rot. Bonds6

About N-[[3-fluoro-5-[2-[5-(4-methyl-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]methyl]methanesulfonamide

N-[[3-fluoro-5-[2-[5-(4-methyl-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]methyl]methanesulfonamide (PubChem CID 137055087) has the molecular formula C27H22FN7O2S and a molecular weight of 527.59 g/mol. Its IUPAC name is N-[[3-fluoro-5-[2-[5-(4-methyl-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[3-fluoro-5-[2-[5-(4-methyl-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]methyl]methanesulfonamide
PubChem CID137055087
Molecular FormulaC27H22FN7O2S
Molecular Weight527.59 g/mol
Exact Mass527.15
IUPAC NameN-[[3-fluoro-5-[2-[5-(4-methyl-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]methyl]methanesulfonamide
SMILESCc1ccncc1-c1cc2c(-c3nc4c(-c5cc(F)cc(CNS(C)(=O)=O)c5)cccc4[nH]3)n[nH]c2cn1
InChIInChI=1S/C27H22FN7O2S/c1-15-6-7-29-13-21(15)23-11-20-24(14-30-23)34-35-26(20)27-32-22-5-3-4-19(25(22)33-27)17-8-16(9-18(28)10-17)12-31-38(2,36)37/h3-11,13-14,31H,12H2,1-2H3,(H,32,33)(H,34,35)
InChIKeyMJJXVKBJKGVSKP-UHFFFAOYSA-N
XLogP4.73
TPSA129.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.59
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[[3-fluoro-5-[2-[5-(4-methyl-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]methyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-5-[2-[5-(4-methyl-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]methyl]methanesulfonamide?
The IUPAC name of N-[[3-fluoro-5-[2-[5-(4-methyl-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]methyl]methanesulfonamide (CID 137055087) is N-[[3-fluoro-5-[2-[5-(4-methyl-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[3-fluoro-5-[2-[5-(4-methyl-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]methyl]methanesulfonamide?
The canonical SMILES for N-[[3-fluoro-5-[2-[5-(4-methyl-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]methyl]methanesulfonamide is Cc1ccncc1-c1cc2c(-c3nc4c(-c5cc(F)cc(CNS(C)(=O)=O)c5)cccc4[nH]3)n[nH]c2cn1.
What is the InChIKey of N-[[3-fluoro-5-[2-[5-(4-methyl-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]methyl]methanesulfonamide?
The InChIKey is MJJXVKBJKGVSKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN7O2S/c1-15-6-7-29-13-21(15)23-11-20-24(14-30-23)34-35-26(20)27-32-22-5-3-4-19(25(22)33-27)17-8-16(9-18(28)10-17)12-31-38(2,36)37/h3-11,13-14,31H,12H2,1-2H3,(H,32,33)(H,34,35).
What are the key properties of N-[[3-fluoro-5-[2-[5-(4-methyl-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]methyl]methanesulfonamide?
N-[[3-fluoro-5-[2-[5-(4-methyl-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]methyl]methanesulfonamide has a molecular weight of 527.59 g/mol, XLogP of 4.73, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-5-[2-[5-(4-methyl-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 137055087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).